ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

C27H29N3O3S — CID 23097355

IUPACethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-5-33-25(32)21-8-12-23(13-9-21)30(18-19-14-16-28-17-15-19)26(34)29-24(31)20-6-10-22(11-7-20)27(2,3)4/h6-17H,5,18H2,1-4H3,(H,29,31,34)
InChIKeyKGABXKOEZSZJPM-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.28
Rot. Bonds6

About ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate (PubChem CID 23097355) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
PubChem CID23097355
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Nameethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-5-33-25(32)21-8-12-23(13-9-21)30(18-19-14-16-28-17-15-19)26(34)29-24(31)20-6-10-22(11-7-20)27(2,3)4/h6-17H,5,18H2,1-4H3,(H,29,31,34)
InChIKeyKGABXKOEZSZJPM-UHFFFAOYSA-N
XLogP5.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23100773
ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
CID 918660
ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23100441
ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630476
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
CID 22780966
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489
ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630510
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
CID 21169285

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate (CID 23097355) is ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The InChIKey is KGABXKOEZSZJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-5-33-25(32)21-8-12-23(13-9-21)30(18-19-14-16-28-17-15-19)26(34)29-24(31)20-6-10-22(11-7-20)27(2,3)4/h6-17H,5,18H2,1-4H3,(H,29,31,34).
What are the key properties of ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate has a molecular weight of 475.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 23097355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).